Fusing Neural and Physical: Augment Protein Conformation Sampling with Tractable Simulations.
Jiarui LuZuobai ZhangBozitao ZhongChence ShiJian TangPublished in: CoRR (2024)
Keyphrases
- protein structure
- protein folding
- molecular dynamics
- protein structure prediction
- dead end
- amino acids
- amino acid sequences
- protein sequences
- network architecture
- secondary structure
- neural network
- molecular dynamics simulations
- molecular biology
- search algorithm
- sample size
- np hard
- physical world
- protein function
- computational complexity
- neural model
- combining multiple
- protein interaction data
- drug design
- physical models
- low energy
- sampling strategy
- numerical simulations
- random sampling
- computational biology
- sequence analysis
- computationally tractable
- simulation model
- sampling algorithm
- sequence alignment
- contact map
- np complete
- path planning algorithm
- biologically inspired
- experimentally determined